CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188853_p0 (2530863)

Formula C₂₂H₂₆N₆O₂

MW 406.49

InChIKey WWBAAJGNNHHVBK-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.9561

PSA 94.22

MR 123.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.11468

PM7_Total_Energy_ev -4760.48142

PM7_Electronic_Energy_ev -38993.07883

PM7_Dipole_Debye 4.80207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 435.73

PM7_COSMO_Volue_cubic_ang 487.44

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.093127425742574

OPENEYE_Name 5-[4-[(2-ethyl-3-oxo-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc2c(cc1CN3CCN(CC3)c4ccc(nc4)C(=O)NC)[nH]c(=O)c(n2)CC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CCN(CC1)Cc1ccc2c(c1)[nH]c(=O)c(n2)CC

InChI 1/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)/f/h23,26H

InChI_3D 1S/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)

AuxInfo 1/1/N:19,20,22,1,3,2,4,17,18,15,16,5,6,21,7,9,12,8,11,10,14,13,28,23,24,25,27,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;s12;s11;;;s15;s16;;;s7;s12s19;s6d11;s8d12;s10s13;s9s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;/rC:;.8679,-.4978,0;-5.2115,2.997,0;-6.0812,3.4907,0;.8679,1.5135,0;-4.3506,4.5034,0;0,1.0057,0;1.7371,0,0;-4.3462,3.4982,0;1.7358,1.0057,0;-6.0855,4.4959,0;3.4748,.0022,0;3.4735,1.0079,0;-6.9552,4.9896,0;-2.6155,3.5056,0;-3.4786,2.0008,0;-1.7437,3.0056,0;-2.6067,1.5007,0;3.8407,-1.3639,0;-8.6872,4.9769,0;-.8675,1.5032,0;4.3408,-.4979,0;-5.2203,5.0074,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.4787,3.0007,0;-1.7349,2.0007,0;-7.8175,4.4833,0;4.3394,1.5081,0;-6.9625,5.9895,0;-.4327,-.2506,0;.8677,-.9978,0;-5.2093,2.497,0;-6.5127,3.2382,0;.8679,2.0135,0;-3.9179,4.754,0;-2.9387,3.8871,0;-2.2956,3.8899,0;-3.6487,1.5306,0;-3.9711,2.0871,0;-1.5749,3.4763,0;-1.2507,2.9221,0;-2.2857,1.1174,0;-2.9277,1.1174,0;4.2736,-1.6139,0;3.4077,-1.1138,0;3.5906,-1.7969,0;-8.934,4.5421,0;-8.4404,5.4118,0;-9.122,5.2238,0;-1.1162,1.0695,0;-.6187,1.9369,0;4.7738,-.748,0;4.5908,-.0649,0;2.5999,2.0124,0;-7.8139,3.9833,0;

Duplicates CHEMBL5188853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.sdf

Formula	C₂₂H₂₆N₆O₂
MW	406.49
InChIKey	WWBAAJGNNHHVBK-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.9561
PSA	94.22
MR	123.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.11468
PM7_Total_Energy_ev	-4760.48142
PM7_Electronic_Energy_ev	-38993.07883
PM7_Dipole_Debye	4.80207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	435.73
PM7_COSMO_Volue_cubic_ang	487.44
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.093127425742574
OPENEYE_Name	5-[4-[(2-ethyl-3-oxo-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc2c(cc1CN3CCN(CC3)c4ccc(nc4)C(=O)NC)[nH]c(=O)c(n2)CC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CCN(CC1)Cc1ccc2c(c1)[nH]c(=O)c(n2)CC
InChI	1/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)/f/h23,26H
InChI_3D	1S/C22H26N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,30)
AuxInfo	1/1/N:19,20,22,1,3,2,4,17,18,15,16,5,6,21,7,9,12,8,11,10,14,13,28,23,24,25,27,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3d6;s5d8;s4;;s12;s11;;;s15;s16;;;s7;s12s19;s6d11;s8d12;s10s13;s9s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;/rC:;.8679,-.4978,0;-5.2115,2.997,0;-6.0812,3.4907,0;.8679,1.5135,0;-4.3506,4.5034,0;0,1.0057,0;1.7371,0,0;-4.3462,3.4982,0;1.7358,1.0057,0;-6.0855,4.4959,0;3.4748,.0022,0;3.4735,1.0079,0;-6.9552,4.9896,0;-2.6155,3.5056,0;-3.4786,2.0008,0;-1.7437,3.0056,0;-2.6067,1.5007,0;3.8407,-1.3639,0;-8.6872,4.9769,0;-.8675,1.5032,0;4.3408,-.4979,0;-5.2203,5.0074,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.4787,3.0007,0;-1.7349,2.0007,0;-7.8175,4.4833,0;4.3394,1.5081,0;-6.9625,5.9895,0;-.4327,-.2506,0;.8677,-.9978,0;-5.2093,2.497,0;-6.5127,3.2382,0;.8679,2.0135,0;-3.9179,4.754,0;-2.9387,3.8871,0;-2.2956,3.8899,0;-3.6487,1.5306,0;-3.9711,2.0871,0;-1.5749,3.4763,0;-1.2507,2.9221,0;-2.2857,1.1174,0;-2.9277,1.1174,0;4.2736,-1.6139,0;3.4077,-1.1138,0;3.5906,-1.7969,0;-8.934,4.5421,0;-8.4404,5.4118,0;-9.122,5.2238,0;-1.1162,1.0695,0;-.6187,1.9369,0;4.7738,-.748,0;4.5908,-.0649,0;2.5999,2.0124,0;-7.8139,3.9833,0;
Duplicates	CHEMBL5188853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188853_p0.sdf